Development and testing of a general amber force field

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

1993 • 7,156 citations

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

1996 • 4,827 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

2000 • 3,794 citations

Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics

1990 • 3,683 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation

2002 • 3,024 citations

Encyclopedia of Computational Chemistry

1998 • 2,752 citations

Validation of the general purpose tripos 5.2 force field

1989 • 2,743 citations

Essentials of Computational Chemistry: Theories and Models

2002 • 2,384 citations

Molecular Modelling: Principles and Applications

1996 • 1,937 citations

Molecular Modelling: Principles and Applications

2001 • 1,795 citations

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method

2000 • 1,445 citations

Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

1993 • 1,328 citations

Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins

1995 • 995 citations

Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods

1979 • 898 citations

Encyclopedia of computational chemistry

1999 • 500 citations

An improved force field (MM4) for saturated hydrocarbons

1996 • 361 citations

Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), andab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results

1997 • 264 citations

The MM3 force field for amides, polypeptides and proteins

1991 • 208 citations

AMBER torsional parameters for the peptide backbone

1992 • 171 citations

Practical Application of Computer-Aided Drug Design

1997 • 162 citations

A comparison of conformational energies calculated by several molecular mechanics methods

1996 • 148 citations

Automatic parameterization of force field by systematic search and genetic algorithms

2001 • 123 citations